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Multiphase support

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This commit is contained in:
jtclemm
2023-11-14 12:33:51 -07:00
parent 73a3ae7602
commit f9b385061b
18 changed files with 430 additions and 337 deletions
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16
src/RHEO/compute_rheo_interface.cpp
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@ -25,6 +25,7 @@
#include "error.h"
#include "force.h"
#include "fix_rheo.h"
#include "fix_rheo_pressure.h"
#include "memory.h"
#include "modify.h"
#include "neighbor.h"
@ -42,7 +43,7 @@ static constexpr double EPSILON = 1e-1;
ComputeRHEOInterface::ComputeRHEOInterface(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr), fp_store(nullptr),
norm(nullptr), normwf(nullptr), chi(nullptr), id_fix_pa(nullptr)
rho0(nullptr), norm(nullptr), normwf(nullptr), chi(nullptr), id_fix_pa(nullptr)
{
if (narg != 3) error->all(FLERR,"Illegal compute rheo/interface command");
@ -86,11 +87,12 @@ void ComputeRHEOInterface::init()
compute_kernel = fix_rheo->compute_kernel;
rho0 = fix_rheo->rho0;
cut = fix_rheo->cut;
csq = fix_rheo->csq;
csq_inv = 1.0 / csq;
cutsq = cut * cut;
wall_max = sqrt(3.0) / 12.0 * cut;
auto fixes = modify->get_fix_by_style("rheo/pressure");
fix_pressure = dynamic_cast<FixRHEOPressure *>(fixes[0]);
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
}
@ -174,7 +176,7 @@ void ComputeRHEOInterface::compute_peratom()
dot += (-fp_store[j][1] + fp_store[i][1]) * dely;
dot += (-fp_store[j][2] + fp_store[i][2]) * delz;
rho[i] += w * (csq * (rho[j] - rho0) - rho[j] * dot);
rho[i] += w * (fix_pressure->calc_pressure(rho[j], jtype) - rho[j] * dot);
normwf[i] += w;
}
}
@ -189,7 +191,7 @@ void ComputeRHEOInterface::compute_peratom()
dot += (-fp_store[i][1] + fp_store[j][1]) * dely;
dot += (-fp_store[i][2] + fp_store[j][2]) * delz;
rho[j] += w * (csq * (rho[i] - rho0) + rho[i] * dot);
rho[j] += w * (fix_pressure->calc_pressure(rho[i], itype) + rho[i] * dot);
normwf[j] += w;
}
}
@ -207,9 +209,9 @@ void ComputeRHEOInterface::compute_peratom()
if (status[i] & PHASECHECK) {
if (normwf[i] != 0.0) {
// Stores rho for solid particles 1+Pw in Adami Adams 2012
rho[i] = MAX(EPSILON, rho0 + (rho[i] / normwf[i]) * csq_inv);
rho[i] = MAX(EPSILON, fix_pressure->calc_rho(rho[i] / normwf[i], type[i]));
} else {
rho[i] = rho0;
rho[i] = rho0[itype];
}
}
}